N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 496580
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(CC(C(=O)NCCNc2c(cncc2)C)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCNc1ccncc1C
• InChI: InChI=1S/C17H28N4O/c1-13(2)21-10-4-5-15(12-21)17(22)20-9-8-19-16-6-7-18-11-14(16)3/h6-7,11,13,15H,4-5,8-10,12H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: CHJUJWVWBIIZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-isopropyl-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.832767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2328956
• LogD (pH = 7.4): -2.06127
• Log P: 1.179552
• 摩尔折射率: 91.2694 cm^3
• 极化性: 34.593384 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.96
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6